REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1p7o_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLLQFRNMIK cTIPGREPLL AFSNYGcYcG KGGSGTPVDE LDRccQTHDN DATA SEQUENCE cYDKAEKLPE cKGILSGPYF NTYSYDcTDG KLTcNDQNDK cKLFIcNcDR DATA SEQUENCE TAAMcFAKAP YNEAYNHFNR QLcK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.512 175.510 0.003 0.000 1.280 1 N CA 0.000 52.976 53.050 -0.123 0.000 0.885 1 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 2 L N 0.428 121.686 121.223 0.058 0.000 2.089 2 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 2 L C 2.307 179.279 176.870 0.170 0.000 1.079 2 L CA 1.639 56.566 54.840 0.145 0.000 0.758 2 L CB -0.480 41.646 42.059 0.112 0.000 0.891 2 L HN 0.508 nan 8.230 nan 0.000 0.433 3 L N -1.083 120.211 121.223 0.118 0.000 2.093 3 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 3 L C 2.624 179.551 176.870 0.095 0.000 1.085 3 L CA 1.112 56.011 54.840 0.099 0.000 0.755 3 L CB -0.455 41.656 42.059 0.087 0.000 0.904 3 L HN 0.344 nan 8.230 nan 0.000 0.435 4 Q N -0.865 118.977 119.800 0.070 0.000 2.167 4 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 4 Q C 2.129 178.191 176.000 0.103 0.000 0.970 4 Q CA 1.325 57.165 55.803 0.062 0.000 0.855 4 Q CB -0.141 28.519 28.738 -0.131 0.000 0.911 4 Q HN 0.360 nan 8.270 nan 0.000 0.438 5 F N 1.750 121.695 119.950 -0.008 0.000 2.134 5 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 5 F C 2.283 178.055 175.800 -0.047 0.000 1.097 5 F CA 1.416 59.397 58.000 -0.033 0.000 1.264 5 F CB -0.292 38.710 39.000 0.005 0.000 1.001 5 F HN -0.118 nan 8.300 nan 0.000 0.479 6 R N 0.369 120.816 120.500 -0.088 0.000 2.083 6 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 6 R C 2.016 178.268 176.300 -0.080 0.000 1.137 6 R CA 1.883 57.889 56.100 -0.156 0.000 0.951 6 R CB -0.441 29.845 30.300 -0.023 0.000 0.851 6 R HN 0.263 nan 8.270 nan 0.000 0.434 7 N N 0.320 119.032 118.700 0.021 0.000 2.244 7 N HA -0.148 4.592 4.740 -0.000 0.000 0.183 7 N C 1.741 177.303 175.510 0.087 0.000 1.016 7 N CA 1.335 54.438 53.050 0.089 0.000 0.866 7 N CB -0.133 38.474 38.487 0.201 0.000 0.980 7 N HN 0.357 nan 8.380 nan 0.000 0.430 8 M N 0.200 119.809 119.600 0.015 0.000 2.229 8 M HA -0.040 4.440 4.480 -0.000 0.000 0.264 8 M C 1.780 178.044 176.300 -0.061 0.000 1.063 8 M CA 1.039 56.335 55.300 -0.006 0.000 1.114 8 M CB -0.163 32.391 32.600 -0.077 0.000 1.387 8 M HN 0.075 nan 8.290 nan 0.000 0.420 9 I N -0.291 120.185 120.570 -0.156 0.000 2.286 9 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 9 I C 2.251 178.360 176.117 -0.014 0.000 1.104 9 I CA 1.153 62.363 61.300 -0.149 0.000 1.397 9 I CB -0.435 37.434 38.000 -0.218 0.000 1.072 9 I HN 0.212 nan 8.210 nan 0.000 0.417 10 K N 0.060 120.463 120.400 0.005 0.000 2.211 10 K HA -0.214 4.106 4.320 -0.000 0.000 0.204 10 K C 2.287 178.909 176.600 0.037 0.000 1.047 10 K CA 1.376 57.682 56.287 0.033 0.000 0.935 10 K CB -0.344 32.179 32.500 0.037 0.000 0.728 10 K HN 0.449 nan 8.250 nan 0.000 0.452 11 c N 0.905 119.531 118.600 0.044 0.000 2.473 11 c HA -0.118 4.452 4.570 -0.000 0.000 0.279 11 c C 3.029 177.138 174.090 0.032 0.000 1.250 11 c CA 1.890 58.250 56.329 0.051 0.000 1.713 11 c CB -0.936 41.625 42.510 0.085 0.000 2.066 11 c HN 0.652 nan 8.230 nan 0.000 0.474 12 T N -1.276 113.289 114.554 0.018 0.000 2.995 12 T HA 0.124 4.474 4.350 -0.000 0.000 0.269 12 T C 0.691 175.409 174.700 0.030 0.000 1.091 12 T CA 1.054 63.162 62.100 0.013 0.000 1.128 12 T CB -0.403 68.459 68.868 -0.010 0.000 0.891 12 T HN 0.576 nan 8.240 nan 0.000 0.492 13 I N 1.348 121.943 120.570 0.042 0.000 2.796 13 I HA 0.297 4.467 4.170 -0.000 0.000 0.279 13 I C -2.324 173.819 176.117 0.042 0.000 1.289 13 I CA -2.198 59.138 61.300 0.059 0.000 1.021 13 I CB 2.166 40.243 38.000 0.128 0.000 1.414 13 I HN -0.125 nan 8.210 nan 0.000 0.562 14 P HA -0.115 nan 4.420 nan 0.000 0.216 14 P C 1.493 178.793 177.300 -0.000 0.000 1.150 14 P CA 0.946 64.055 63.100 0.014 0.000 0.837 14 P CB 0.260 31.966 31.700 0.011 0.000 0.786 15 G N -0.570 108.223 108.800 -0.011 0.000 3.375 15 G HA2 0.077 4.037 3.960 -0.000 0.000 0.247 15 G HA3 0.077 4.037 3.960 -0.000 0.000 0.247 15 G C 0.195 175.058 174.900 -0.063 0.000 1.343 15 G CA -0.021 45.059 45.100 -0.034 0.000 1.368 15 G HN 0.190 nan 8.290 nan 0.000 0.549 16 R N -0.820 119.650 120.500 -0.050 0.000 2.629 16 R HA 0.217 4.557 4.340 -0.000 0.000 0.266 16 R C -1.630 174.640 176.300 -0.050 0.000 1.051 16 R CA -0.909 55.137 56.100 -0.089 0.000 0.895 16 R CB 1.577 31.791 30.300 -0.145 0.000 1.246 16 R HN 0.135 nan 8.270 nan 0.000 0.459 17 E N 3.609 123.764 120.200 -0.075 0.000 2.089 17 E HA 0.232 4.582 4.350 -0.000 0.000 0.284 17 E C -2.071 174.507 176.600 -0.036 0.000 1.023 17 E CA -2.350 54.029 56.400 -0.036 0.000 0.819 17 E CB 1.329 31.009 29.700 -0.034 0.000 1.076 17 E HN 0.191 nan 8.360 nan 0.000 0.396 18 P HA -0.183 nan 4.420 nan 0.000 0.215 18 P C 0.920 178.280 177.300 0.100 0.000 1.157 18 P CA 1.232 64.421 63.100 0.149 0.000 0.874 18 P CB 0.124 31.885 31.700 0.103 0.000 0.790 19 L N -1.951 119.308 121.223 0.059 0.000 2.450 19 L HA -0.100 4.240 4.340 -0.000 0.000 0.224 19 L C 1.985 178.887 176.870 0.054 0.000 1.149 19 L CA 0.871 55.751 54.840 0.067 0.000 0.816 19 L CB -0.489 41.606 42.059 0.060 0.000 0.932 19 L HN 0.033 nan 8.230 nan 0.000 0.449 20 L N -1.872 119.355 121.223 0.006 0.000 2.609 20 L HA 0.200 4.540 4.340 -0.000 0.000 0.230 20 L C 2.210 179.065 176.870 -0.026 0.000 1.087 20 L CA 0.329 55.176 54.840 0.012 0.000 0.874 20 L CB 0.016 42.067 42.059 -0.012 0.000 1.114 20 L HN 0.123 nan 8.230 nan 0.000 0.488 21 A N -1.006 121.695 122.820 -0.199 0.000 2.108 21 A HA 0.189 4.509 4.320 -0.000 0.000 0.206 21 A C 1.313 178.654 177.584 -0.405 0.000 1.212 21 A CA 0.385 52.181 52.037 -0.402 0.000 0.843 21 A CB 0.073 18.484 19.000 -0.981 0.000 0.902 21 A HN 0.289 nan 8.150 nan 0.000 0.477 22 F N -0.224 119.776 119.950 0.083 0.000 2.728 22 F HA 0.133 4.660 4.527 -0.000 0.000 0.314 22 F C 2.103 177.944 175.800 0.067 0.000 1.094 22 F CA 0.412 58.410 58.000 -0.003 0.000 1.217 22 F CB 0.154 39.058 39.000 -0.160 0.000 1.056 22 F HN 0.183 nan 8.300 nan 0.000 0.577 23 S N -0.436 115.395 115.700 0.217 0.000 2.607 23 S HA -0.011 4.459 4.470 -0.000 0.000 0.224 23 S C 0.857 175.542 174.600 0.143 0.000 0.969 23 S CA 0.769 59.074 58.200 0.175 0.000 0.927 23 S CB -0.333 62.946 63.200 0.131 0.000 0.772 23 S HN 0.320 nan 8.310 nan 0.000 0.533 24 N N -0.202 118.597 118.700 0.166 0.000 2.570 24 N HA 0.128 4.868 4.740 -0.000 0.000 0.261 24 N C -1.865 173.771 175.510 0.209 0.000 1.540 24 N CA -0.354 52.765 53.050 0.115 0.000 0.959 24 N CB 0.203 38.656 38.487 -0.057 0.000 1.449 24 N HN 0.432 nan 8.380 nan 0.000 0.519 25 Y N 0.665 121.023 120.300 0.097 0.000 2.377 25 Y HA 0.601 5.151 4.550 -0.000 0.000 0.339 25 Y C 1.063 176.967 175.900 0.006 0.000 1.011 25 Y CA 0.958 59.106 58.100 0.079 0.000 1.093 25 Y CB 1.094 39.588 38.460 0.056 0.000 1.201 25 Y HN 0.387 nan 8.280 nan 0.000 0.455 26 G N 2.802 111.506 108.800 -0.160 0.000 2.566 26 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.280 26 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.280 26 G C 0.584 175.311 174.900 -0.288 0.000 1.225 26 G CA 0.163 45.027 45.100 -0.394 0.000 0.966 26 G HN 0.891 nan 8.290 nan 0.000 0.560 27 c N -1.440 117.048 118.600 -0.186 0.000 3.019 27 c HA 0.515 5.084 4.570 -0.000 0.000 0.295 27 c C 1.804 175.786 174.090 -0.180 0.000 1.256 27 c CA 1.035 57.290 56.329 -0.123 0.000 1.706 27 c CB -0.715 41.739 42.510 -0.094 0.000 2.153 27 c HN 0.507 nan 8.230 nan 0.000 0.618 28 Y N -0.995 119.303 120.300 -0.003 0.000 2.452 28 Y HA 0.272 4.821 4.550 -0.000 0.000 0.262 28 Y C 1.512 177.462 175.900 0.082 0.000 1.089 28 Y CA -0.482 57.642 58.100 0.040 0.000 1.262 28 Y CB -0.343 38.135 38.460 0.029 0.000 1.236 28 Y HN 0.068 nan 8.280 nan 0.000 0.512 29 c N 1.842 120.577 118.600 0.226 0.000 2.638 29 c HA 0.426 4.996 4.570 -0.000 0.000 0.410 29 c C 1.625 175.831 174.090 0.195 0.000 1.404 29 c CA 1.174 57.622 56.329 0.198 0.000 1.651 29 c CB -0.731 41.879 42.510 0.166 0.000 2.495 29 c HN 0.958 nan 8.230 nan 0.000 0.606 30 G N 4.316 113.244 108.800 0.214 0.000 4.731 30 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.266 30 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.266 30 G C 0.714 175.726 174.900 0.186 0.000 1.635 30 G CA 0.542 45.761 45.100 0.198 0.000 1.229 30 G HN 0.580 nan 8.290 nan 0.000 0.663 31 K N -0.289 120.194 120.400 0.139 0.000 2.537 31 K HA 0.437 4.757 4.320 -0.000 0.000 0.216 31 K C 1.638 178.287 176.600 0.081 0.000 1.349 31 K CA 0.424 56.788 56.287 0.129 0.000 0.841 31 K CB 0.321 32.885 32.500 0.106 0.000 1.659 31 K HN 0.699 nan 8.250 nan 0.000 0.435 32 G N 2.190 111.006 108.800 0.025 0.000 3.939 32 G HA2 0.311 4.271 3.960 -0.000 0.000 0.268 32 G HA3 0.311 4.271 3.960 -0.000 0.000 0.268 32 G C 0.057 174.874 174.900 -0.137 0.000 1.172 32 G CA -0.360 44.723 45.100 -0.028 0.000 1.614 32 G HN 0.258 nan 8.290 nan 0.000 0.639 33 G N 0.921 109.612 108.800 -0.182 0.000 2.202 33 G HA2 0.407 4.367 3.960 -0.000 0.000 0.251 33 G HA3 0.407 4.367 3.960 -0.000 0.000 0.251 33 G C 0.353 174.798 174.900 -0.760 0.000 1.219 33 G CA 0.862 45.592 45.100 -0.616 0.000 0.943 33 G HN 1.198 nan 8.290 nan 0.000 0.465 34 S N 1.551 116.665 115.700 -0.977 0.000 2.537 34 S HA 0.877 5.347 4.470 -0.000 0.000 0.271 34 S C 0.198 174.633 174.600 -0.275 0.000 1.148 34 S CA 0.518 58.454 58.200 -0.441 0.000 0.868 34 S CB 1.635 64.728 63.200 -0.179 0.000 1.115 34 S HN 2.584 nan 8.310 nan 0.000 0.461 35 G N 1.447 110.281 108.800 0.056 0.000 2.466 35 G HA2 0.083 4.043 3.960 -0.000 0.000 0.218 35 G HA3 0.083 4.043 3.960 -0.000 0.000 0.218 35 G C -0.466 174.613 174.900 0.298 0.000 1.237 35 G CA -0.238 44.944 45.100 0.136 0.000 0.954 35 G HN 1.578 nan 8.290 nan 0.000 0.580 36 T N 3.271 117.937 114.554 0.186 0.000 2.823 36 T HA 0.650 5.000 4.350 -0.000 0.000 0.279 36 T C -2.530 172.215 174.700 0.075 0.000 0.998 36 T CA -0.601 61.565 62.100 0.109 0.000 0.994 36 T CB 1.921 70.807 68.868 0.030 0.000 0.960 36 T HN 0.510 nan 8.240 nan 0.000 0.448 37 P HA 0.028 nan 4.420 nan 0.000 0.265 37 P C 1.220 178.439 177.300 -0.136 0.000 1.193 37 P CA -0.298 62.768 63.100 -0.057 0.000 0.765 37 P CB 0.436 32.063 31.700 -0.123 0.000 0.823 38 V N -0.088 119.666 119.914 -0.266 0.000 2.591 38 V HA -0.019 4.101 4.120 -0.000 0.000 0.249 38 V C 0.491 176.440 176.094 -0.242 0.000 1.053 38 V CA 1.712 63.747 62.300 -0.442 0.000 1.068 38 V CB -1.079 30.140 31.823 -1.007 0.000 0.689 38 V HN 0.585 nan 8.190 nan 0.000 0.462 39 D N -2.086 118.262 120.400 -0.086 0.000 2.825 39 D HA 0.174 4.813 4.640 -0.000 0.000 0.327 39 D C 0.961 177.279 176.300 0.030 0.000 1.277 39 D CA -0.118 53.907 54.000 0.042 0.000 0.950 39 D CB 0.826 41.748 40.800 0.203 0.000 1.438 39 D HN -0.001 nan 8.370 nan 0.000 0.526 40 E N -0.595 119.631 120.200 0.043 0.000 2.077 40 E HA -0.120 4.229 4.350 -0.000 0.000 0.193 40 E C 1.820 178.422 176.600 0.003 0.000 0.989 40 E CA 0.610 57.021 56.400 0.018 0.000 0.800 40 E CB 0.073 29.789 29.700 0.027 0.000 0.746 40 E HN 0.438 nan 8.360 nan 0.000 0.452 41 L N 0.953 122.171 121.223 -0.008 0.000 1.994 41 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 41 L C 2.278 179.080 176.870 -0.113 0.000 1.071 41 L CA 1.827 56.592 54.840 -0.124 0.000 0.745 41 L CB -0.354 41.526 42.059 -0.298 0.000 0.892 41 L HN 0.195 nan 8.230 nan 0.000 0.431 42 D N -0.177 120.224 120.400 0.002 0.000 2.190 42 D HA -0.239 4.401 4.640 -0.000 0.000 0.200 42 D C 2.287 178.584 176.300 -0.004 0.000 0.992 42 D CA 1.038 55.068 54.000 0.051 0.000 0.854 42 D CB 0.002 40.837 40.800 0.058 0.000 0.936 42 D HN 0.150 nan 8.370 nan 0.000 0.462 43 R N -0.373 120.102 120.500 -0.041 0.000 2.092 43 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 43 R C 2.389 178.663 176.300 -0.043 0.000 1.119 43 R CA 0.937 56.984 56.100 -0.089 0.000 0.970 43 R CB -0.474 29.783 30.300 -0.072 0.000 0.864 43 R HN 0.290 nan 8.270 nan 0.000 0.440 44 c N -0.364 118.251 118.600 0.025 0.000 2.413 44 c HA -0.159 4.410 4.570 -0.000 0.000 0.277 44 c C 2.853 177.046 174.090 0.172 0.000 1.265 44 c CA 0.393 56.790 56.329 0.115 0.000 1.752 44 c CB -1.036 41.640 42.510 0.277 0.000 1.998 44 c HN 0.618 nan 8.230 nan 0.000 0.489 45 c N -0.355 118.350 118.600 0.174 0.000 2.450 45 c HA -0.115 4.455 4.570 -0.000 0.000 0.279 45 c C 2.760 176.948 174.090 0.162 0.000 1.335 45 c CA 0.966 57.426 56.329 0.219 0.000 1.749 45 c CB -1.504 41.132 42.510 0.210 0.000 1.963 45 c HN 0.694 nan 8.230 nan 0.000 0.501 46 Q N 0.741 120.535 119.800 -0.010 0.000 2.079 46 Q HA -0.170 4.170 4.340 -0.000 0.000 0.200 46 Q C 2.012 177.956 176.000 -0.094 0.000 0.974 46 Q CA 1.962 57.629 55.803 -0.228 0.000 0.840 46 Q CB -0.123 28.137 28.738 -0.796 0.000 0.898 46 Q HN 0.621 nan 8.270 nan 0.000 0.430 47 T N 0.287 114.799 114.554 -0.069 0.000 2.708 47 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 47 T C 1.555 176.230 174.700 -0.041 0.000 1.037 47 T CA 1.340 63.409 62.100 -0.051 0.000 1.146 47 T CB -0.513 68.328 68.868 -0.045 0.000 0.865 47 T HN 0.461 nan 8.240 nan 0.000 0.435 48 H N 1.231 120.214 119.070 -0.145 0.000 2.289 48 H HA -0.144 4.412 4.556 -0.000 0.000 0.296 48 H C 1.881 177.032 175.328 -0.296 0.000 1.091 48 H CA 1.951 57.824 56.048 -0.290 0.000 1.274 48 H CB -0.125 29.438 29.762 -0.331 0.000 1.364 48 H HN 0.231 nan 8.280 nan 0.000 0.490 49 D N 0.126 120.464 120.400 -0.103 0.000 2.116 49 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 49 D C 2.071 178.369 176.300 -0.004 0.000 0.998 49 D CA 0.974 54.948 54.000 -0.043 0.000 0.836 49 D CB -0.719 40.169 40.800 0.145 0.000 0.951 49 D HN 0.493 nan 8.370 nan 0.000 0.449 50 N N -0.175 118.527 118.700 0.003 0.000 2.104 50 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 50 N C 1.953 177.490 175.510 0.045 0.000 1.024 50 N CA 0.987 54.053 53.050 0.027 0.000 0.853 50 N CB -0.167 38.323 38.487 0.004 0.000 1.008 50 N HN 0.188 nan 8.380 nan 0.000 0.424 51 c N 0.472 119.064 118.600 -0.012 0.000 2.432 51 c HA -0.132 4.438 4.570 -0.000 0.000 0.277 51 c C 2.427 176.643 174.090 0.210 0.000 1.249 51 c CA 0.481 56.829 56.329 0.031 0.000 1.725 51 c CB -1.703 40.709 42.510 -0.165 0.000 2.028 51 c HN 0.512 nan 8.230 nan 0.000 0.477 52 Y N 1.249 121.474 120.300 -0.125 0.000 2.274 52 Y HA -0.099 4.451 4.550 -0.000 0.000 0.290 52 Y C 2.323 178.242 175.900 0.032 0.000 1.145 52 Y CA 1.748 59.812 58.100 -0.060 0.000 1.203 52 Y CB -0.955 37.440 38.460 -0.109 0.000 0.984 52 Y HN 0.410 nan 8.280 nan 0.000 0.533 53 D N -0.332 120.182 120.400 0.190 0.000 2.117 53 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 53 D C 2.066 178.417 176.300 0.085 0.000 0.987 53 D CA 1.245 55.313 54.000 0.113 0.000 0.829 53 D CB -0.091 40.762 40.800 0.088 0.000 0.961 53 D HN 0.287 nan 8.370 nan 0.000 0.460 54 K N 0.403 120.880 120.400 0.128 0.000 2.097 54 K HA 0.012 4.332 4.320 -0.000 0.000 0.205 54 K C 2.097 178.671 176.600 -0.043 0.000 1.050 54 K CA 0.931 57.267 56.287 0.081 0.000 0.938 54 K CB -0.032 32.609 32.500 0.235 0.000 0.718 54 K HN 0.003 nan 8.250 nan 0.000 0.442 55 A N 1.811 124.717 122.820 0.144 0.000 1.940 55 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 55 A C 1.673 179.206 177.584 -0.085 0.000 1.176 55 A CA 1.584 53.634 52.037 0.023 0.000 0.631 55 A CB -0.369 18.759 19.000 0.213 0.000 0.814 55 A HN 0.337 nan 8.150 nan 0.000 0.446 56 E N -0.665 119.512 120.200 -0.039 0.000 2.482 56 E HA -0.057 4.293 4.350 -0.000 0.000 0.196 56 E C 1.065 177.626 176.600 -0.065 0.000 1.047 56 E CA 0.733 57.103 56.400 -0.049 0.000 0.869 56 E CB 0.001 29.687 29.700 -0.024 0.000 0.836 56 E HN 0.594 nan 8.360 nan 0.000 0.520 57 K N 0.348 120.694 120.400 -0.090 0.000 2.374 57 K HA 0.140 4.460 4.320 -0.000 0.000 0.202 57 K C -0.073 176.443 176.600 -0.140 0.000 1.040 57 K CA -0.347 55.886 56.287 -0.091 0.000 1.085 57 K CB 0.645 33.105 32.500 -0.066 0.000 0.873 57 K HN -0.048 nan 8.250 nan 0.000 0.539 58 L N 2.451 123.545 121.223 -0.216 0.000 2.462 58 L HA 0.104 4.443 4.340 -0.000 0.000 0.272 58 L C -1.943 174.828 176.870 -0.165 0.000 1.166 58 L CA -1.568 53.105 54.840 -0.278 0.000 0.880 58 L CB 0.896 42.676 42.059 -0.464 0.000 1.142 58 L HN -0.097 nan 8.230 nan 0.000 0.473 59 P HA -0.152 nan 4.420 nan 0.000 0.218 59 P C 0.608 177.864 177.300 -0.072 0.000 1.148 59 P CA 1.115 64.165 63.100 -0.084 0.000 0.822 59 P CB 0.321 31.979 31.700 -0.069 0.000 0.784 60 E N -1.810 118.338 120.200 -0.087 0.000 2.418 60 E HA -0.040 4.309 4.350 -0.000 0.000 0.197 60 E C 0.228 176.799 176.600 -0.048 0.000 1.026 60 E CA 0.321 56.686 56.400 -0.058 0.000 0.862 60 E CB -0.755 28.914 29.700 -0.053 0.000 0.799 60 E HN 0.210 nan 8.360 nan 0.000 0.518 61 c N 2.126 120.685 118.600 -0.070 0.000 2.325 61 c HA 0.579 5.149 4.570 -0.000 0.000 0.347 61 c C 0.187 174.255 174.090 -0.036 0.000 1.263 61 c CA -0.760 55.539 56.329 -0.049 0.000 1.806 61 c CB -0.934 41.535 42.510 -0.069 0.000 2.405 61 c HN 0.230 nan 8.230 nan 0.000 0.537 62 K N 2.675 123.064 120.400 -0.018 0.000 2.610 62 K HA 0.568 4.888 4.320 -0.000 0.000 0.278 62 K C -0.505 176.096 176.600 0.000 0.000 0.964 62 K CA 0.304 56.584 56.287 -0.012 0.000 0.859 62 K CB 1.684 34.175 32.500 -0.015 0.000 1.434 62 K HN 1.300 nan 8.250 nan 0.000 0.410 63 G N 1.833 110.635 108.800 0.004 0.000 2.662 63 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.686 63 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.686 63 G C -0.833 174.080 174.900 0.021 0.000 1.271 63 G CA -0.524 44.582 45.100 0.010 0.000 0.816 63 G HN 0.534 nan 8.290 nan 0.000 0.608 64 I N 1.055 121.638 120.570 0.022 0.000 2.880 64 I HA 0.179 4.349 4.170 -0.000 0.000 0.296 64 I C 1.857 178.004 176.117 0.050 0.000 1.220 64 I CA 0.629 61.948 61.300 0.032 0.000 1.435 64 I CB 0.136 38.146 38.000 0.016 0.000 1.339 64 I HN 0.877 nan 8.210 nan 0.000 0.583 65 L N 3.528 124.805 121.223 0.090 0.000 3.781 65 L HA -0.273 4.067 4.340 -0.000 0.000 0.426 65 L C 1.118 178.057 176.870 0.116 0.000 1.197 65 L CA 0.783 55.711 54.840 0.148 0.000 0.907 65 L CB -1.810 40.308 42.059 0.099 0.000 1.812 65 L HN 0.955 nan 8.230 nan 0.000 0.956 66 S N -2.091 113.655 115.700 0.077 0.000 2.554 66 S HA 0.297 4.767 4.470 -0.000 0.000 0.226 66 S C 1.032 175.642 174.600 0.016 0.000 0.980 66 S CA 0.154 58.379 58.200 0.043 0.000 0.939 66 S CB 0.666 63.880 63.200 0.024 0.000 0.832 66 S HN 0.476 nan 8.310 nan 0.000 0.486 67 G N 2.272 111.084 108.800 0.020 0.000 2.569 67 G HA2 0.442 4.402 3.960 -0.000 0.000 0.249 67 G HA3 0.442 4.402 3.960 -0.000 0.000 0.249 67 G C -1.707 173.122 174.900 -0.118 0.000 1.216 67 G CA -1.432 43.634 45.100 -0.056 0.000 0.845 67 G HN 0.165 nan 8.290 nan 0.000 0.568 68 P HA -0.129 nan 4.420 nan 0.000 0.218 68 P C 0.879 177.939 177.300 -0.399 0.000 1.148 68 P CA 1.084 63.849 63.100 -0.558 0.000 0.822 68 P CB 0.077 30.845 31.700 -1.553 0.000 0.784 69 Y N -2.232 117.761 120.300 -0.512 0.000 2.337 69 Y HA 0.034 4.584 4.550 -0.000 0.000 0.293 69 Y C 1.954 177.622 175.900 -0.387 0.000 1.123 69 Y CA 0.939 58.738 58.100 -0.501 0.000 1.201 69 Y CB -0.965 36.987 38.460 -0.847 0.000 1.011 69 Y HN -0.004 nan 8.280 nan 0.000 0.545 70 F N -1.851 118.162 119.950 0.105 0.000 2.727 70 F HA 0.169 4.696 4.527 -0.000 0.000 0.302 70 F C 0.700 176.488 175.800 -0.020 0.000 1.107 70 F CA -0.528 57.495 58.000 0.039 0.000 1.277 70 F CB 0.123 39.149 39.000 0.043 0.000 1.079 70 F HN -0.231 nan 8.300 nan 0.000 0.594 71 N N 1.314 120.072 118.700 0.098 0.000 2.452 71 N HA 0.065 4.805 4.740 -0.000 0.000 0.266 71 N C -0.714 174.750 175.510 -0.077 0.000 1.175 71 N CA 0.023 53.093 53.050 0.033 0.000 0.945 71 N CB 0.663 39.168 38.487 0.030 0.000 1.063 71 N HN -0.103 nan 8.380 nan 0.000 0.472 72 T N 4.042 118.551 114.554 -0.075 0.000 2.743 72 T HA 0.209 4.559 4.350 -0.000 0.000 0.293 72 T C -0.625 174.019 174.700 -0.093 0.000 0.945 72 T CA -0.184 61.801 62.100 -0.190 0.000 1.030 72 T CB 0.047 68.866 68.868 -0.081 0.000 0.912 72 T HN 0.383 nan 8.240 nan 0.000 0.483 73 Y N 0.474 120.822 120.300 0.080 0.000 2.618 73 Y HA 0.787 5.337 4.550 -0.000 0.000 0.326 73 Y C 0.338 176.323 175.900 0.143 0.000 1.168 73 Y CA -2.171 55.981 58.100 0.087 0.000 1.269 73 Y CB 0.375 38.870 38.460 0.060 0.000 1.388 73 Y HN 0.502 nan 8.280 nan 0.000 0.528 74 S N 0.806 116.763 115.700 0.427 0.000 2.437 74 S HA 0.726 5.196 4.470 -0.000 0.000 0.305 74 S C -1.204 173.623 174.600 0.378 0.000 1.109 74 S CA -0.514 57.881 58.200 0.325 0.000 1.099 74 S CB 0.173 63.470 63.200 0.161 0.000 1.004 74 S HN 0.996 nan 8.310 nan 0.000 0.475 75 Y N -0.022 120.380 120.300 0.170 0.000 2.689 75 Y HA 0.821 5.371 4.550 -0.000 0.000 0.333 75 Y C -1.587 174.355 175.900 0.070 0.000 1.190 75 Y CA -1.117 57.037 58.100 0.091 0.000 1.063 75 Y CB 1.186 39.700 38.460 0.089 0.000 1.294 75 Y HN 0.651 nan 8.280 nan 0.000 0.466 76 D N 0.434 120.775 120.400 -0.098 0.000 2.879 76 D HA 0.434 5.074 4.640 -0.000 0.000 0.236 76 D C -1.976 174.291 176.300 -0.055 0.000 1.171 76 D CA -0.361 53.516 54.000 -0.206 0.000 0.868 76 D CB 2.199 42.951 40.800 -0.079 0.000 1.598 76 D HN 0.993 nan 8.370 nan 0.000 0.497 77 c N 4.367 122.907 118.600 -0.100 0.000 2.356 77 c HA 0.850 5.420 4.570 -0.000 0.000 0.324 77 c C -0.824 173.259 174.090 -0.012 0.000 1.167 77 c CA -0.075 56.264 56.329 0.016 0.000 1.420 77 c CB -0.710 41.848 42.510 0.080 0.000 2.036 77 c HN 0.628 nan 8.230 nan 0.000 0.435 78 T N 1.429 115.983 114.554 -0.001 0.000 2.886 78 T HA 0.551 4.901 4.350 -0.000 0.000 0.292 78 T C -0.298 174.404 174.700 0.003 0.000 1.012 78 T CA -0.258 61.839 62.100 -0.005 0.000 0.982 78 T CB 1.374 70.235 68.868 -0.011 0.000 1.018 78 T HN 0.933 nan 8.240 nan 0.000 0.451 79 D N 0.949 121.351 120.400 0.003 0.000 2.813 79 D HA -0.071 4.569 4.640 -0.000 0.000 0.218 79 D C 1.386 177.691 176.300 0.008 0.000 1.240 79 D CA 1.478 55.481 54.000 0.005 0.000 0.644 79 D CB -1.786 39.015 40.800 0.002 0.000 0.966 79 D HN 1.767 nan 8.370 nan 0.000 0.398 80 G N -1.230 107.578 108.800 0.013 0.000 2.205 80 G HA2 -0.377 3.582 3.960 -0.000 0.000 0.261 80 G HA3 -0.377 3.582 3.960 -0.000 0.000 0.261 80 G C 0.301 175.213 174.900 0.019 0.000 0.980 80 G CA 0.562 45.672 45.100 0.017 0.000 0.632 80 G HN 0.734 nan 8.290 nan 0.000 0.533 81 K N -0.330 120.081 120.400 0.019 0.000 2.166 81 K HA 0.781 5.101 4.320 -0.000 0.000 0.245 81 K C -0.233 176.391 176.600 0.039 0.000 0.967 81 K CA -0.814 55.485 56.287 0.020 0.000 0.863 81 K CB 1.784 34.290 32.500 0.010 0.000 1.107 81 K HN 0.119 nan 8.250 nan 0.000 0.436 82 L N 1.351 122.599 121.223 0.041 0.000 2.322 82 L HA 0.424 4.764 4.340 -0.000 0.000 0.281 82 L C -0.577 176.326 176.870 0.054 0.000 1.014 82 L CA -0.605 54.285 54.840 0.082 0.000 0.815 82 L CB 2.093 44.197 42.059 0.075 0.000 1.247 82 L HN 0.592 nan 8.230 nan 0.000 0.421 83 T N 1.203 115.804 114.554 0.080 0.000 2.840 83 T HA 0.249 4.599 4.350 -0.000 0.000 0.287 83 T C -0.556 174.182 174.700 0.062 0.000 0.991 83 T CA -0.348 61.778 62.100 0.043 0.000 0.964 83 T CB 1.063 69.945 68.868 0.023 0.000 0.954 83 T HN 0.478 nan 8.240 nan 0.000 0.438 84 c N 4.182 122.790 118.600 0.014 0.000 2.349 84 c HA 0.252 4.822 4.570 -0.000 0.000 0.348 84 c C 1.485 175.586 174.090 0.019 0.000 1.223 84 c CA -0.865 55.463 56.329 -0.001 0.000 1.746 84 c CB -1.046 41.411 42.510 -0.088 0.000 2.360 84 c HN 0.783 nan 8.230 nan 0.000 0.533 85 N N 1.485 120.216 118.700 0.052 0.000 2.268 85 N HA 0.035 4.775 4.740 -0.000 0.000 0.204 85 N C -0.181 175.359 175.510 0.050 0.000 1.124 85 N CA 0.158 53.234 53.050 0.044 0.000 0.838 85 N CB 0.164 38.678 38.487 0.044 0.000 0.994 85 N HN 0.707 nan 8.380 nan 0.000 0.489 86 D N 0.833 121.267 120.400 0.055 0.000 2.350 86 D HA 0.131 4.771 4.640 -0.000 0.000 0.249 86 D C 0.811 177.136 176.300 0.042 0.000 1.119 86 D CA 0.312 54.349 54.000 0.061 0.000 0.886 86 D CB 1.928 42.775 40.800 0.079 0.000 1.195 86 D HN 0.129 nan 8.370 nan 0.000 0.437 87 Q N 1.342 121.166 119.800 0.040 0.000 2.546 87 Q HA 0.028 4.368 4.340 -0.000 0.000 0.203 87 Q C 1.422 177.440 176.000 0.031 0.000 0.740 87 Q CA -0.361 55.460 55.803 0.030 0.000 0.879 87 Q CB 0.290 29.042 28.738 0.024 0.000 1.265 87 Q HN 0.289 nan 8.270 nan 0.000 0.585 88 N N 1.633 120.351 118.700 0.030 0.000 2.025 88 N HA -0.130 4.610 4.740 -0.000 0.000 0.194 88 N C 0.386 175.914 175.510 0.030 0.000 1.044 88 N CA 1.187 54.253 53.050 0.027 0.000 0.851 88 N CB -0.278 38.224 38.487 0.025 0.000 1.036 88 N HN 0.187 nan 8.380 nan 0.000 0.422 89 D N 1.510 121.934 120.400 0.040 0.000 2.402 89 D HA 0.060 4.699 4.640 -0.000 0.000 0.235 89 D C 0.407 176.739 176.300 0.054 0.000 1.226 89 D CA 0.009 54.036 54.000 0.045 0.000 0.918 89 D CB 0.362 41.195 40.800 0.056 0.000 1.043 89 D HN 0.106 nan 8.370 nan 0.000 0.506 90 K N 1.927 122.352 120.400 0.043 0.000 2.362 90 K HA -0.088 4.232 4.320 -0.000 0.000 0.200 90 K C 1.871 178.516 176.600 0.076 0.000 1.046 90 K CA 0.266 56.586 56.287 0.054 0.000 0.952 90 K CB 0.040 32.559 32.500 0.031 0.000 0.753 90 K HN 0.416 nan 8.250 nan 0.000 0.466 91 c N 1.649 120.283 118.600 0.057 0.000 2.466 91 c HA -0.034 4.536 4.570 -0.000 0.000 0.278 91 c C 2.207 176.373 174.090 0.127 0.000 1.288 91 c CA 0.852 57.220 56.329 0.064 0.000 1.722 91 c CB -0.332 42.195 42.510 0.029 0.000 2.017 91 c HN 0.373 nan 8.230 nan 0.000 0.488 92 K N 0.357 120.830 120.400 0.122 0.000 2.025 92 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 92 K C 1.862 178.539 176.600 0.128 0.000 1.049 92 K CA 1.397 57.789 56.287 0.174 0.000 0.933 92 K CB -0.529 32.083 32.500 0.187 0.000 0.714 92 K HN 0.442 nan 8.250 nan 0.000 0.438 93 L N 0.987 122.267 121.223 0.095 0.000 2.043 93 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 93 L C 2.015 178.897 176.870 0.020 0.000 1.075 93 L CA 1.621 56.484 54.840 0.038 0.000 0.752 93 L CB -0.632 41.459 42.059 0.054 0.000 0.891 93 L HN 0.092 nan 8.230 nan 0.000 0.432 94 F N -0.270 119.649 119.950 -0.051 0.000 2.075 94 F HA -0.213 4.314 4.527 -0.000 0.000 0.297 94 F C 2.291 178.039 175.800 -0.086 0.000 1.113 94 F CA 1.703 59.666 58.000 -0.061 0.000 1.218 94 F CB -0.169 38.804 39.000 -0.044 0.000 0.984 94 F HN 0.033 nan 8.300 nan 0.000 0.472 95 I N -0.105 120.519 120.570 0.090 0.000 2.208 95 I HA -0.358 3.811 4.170 -0.000 0.000 0.245 95 I C 2.926 178.910 176.117 -0.222 0.000 1.097 95 I CA 1.451 62.740 61.300 -0.019 0.000 1.363 95 I CB -1.960 36.101 38.000 0.102 0.000 1.051 95 I HN 0.416 nan 8.210 nan 0.000 0.413 96 c N 1.710 120.058 118.600 -0.420 0.000 2.413 96 c HA -0.190 4.380 4.570 -0.000 0.000 0.276 96 c C 2.733 176.508 174.090 -0.525 0.000 1.248 96 c CA 1.254 57.038 56.329 -0.908 0.000 1.742 96 c CB -1.216 40.828 42.510 -0.776 0.000 2.017 96 c HN 0.514 nan 8.230 nan 0.000 0.481 97 N N -0.030 118.442 118.700 -0.381 0.000 2.188 97 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 97 N C 1.753 177.056 175.510 -0.344 0.000 1.018 97 N CA 1.675 54.527 53.050 -0.330 0.000 0.858 97 N CB -0.656 37.638 38.487 -0.322 0.000 0.989 97 N HN 0.592 nan 8.380 nan 0.000 0.426 98 c N 1.162 119.520 118.600 -0.403 0.000 2.398 98 c HA -0.127 4.443 4.570 -0.000 0.000 0.276 98 c C 2.271 176.231 174.090 -0.218 0.000 1.222 98 c CA 0.623 56.755 56.329 -0.327 0.000 1.746 98 c CB -0.834 41.531 42.510 -0.243 0.000 2.039 98 c HN 0.431 nan 8.230 nan 0.000 0.470 99 D N -0.260 120.002 120.400 -0.230 0.000 2.123 99 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 99 D C 2.293 178.491 176.300 -0.169 0.000 0.976 99 D CA 0.879 54.736 54.000 -0.239 0.000 0.831 99 D CB -0.504 40.208 40.800 -0.148 0.000 0.974 99 D HN 0.488 nan 8.370 nan 0.000 0.469 100 R N 0.318 120.687 120.500 -0.218 0.000 2.073 100 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 100 R C 1.870 178.070 176.300 -0.166 0.000 1.134 100 R CA 1.783 57.779 56.100 -0.174 0.000 0.952 100 R CB -0.398 29.800 30.300 -0.169 0.000 0.850 100 R HN 0.035 nan 8.270 nan 0.000 0.433 101 T N 0.523 114.969 114.554 -0.179 0.000 2.788 101 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 101 T C 1.771 176.356 174.700 -0.191 0.000 1.044 101 T CA 1.366 63.370 62.100 -0.160 0.000 1.139 101 T CB -0.253 68.521 68.868 -0.156 0.000 0.867 101 T HN 0.500 nan 8.240 nan 0.000 0.454 102 A N 1.245 123.911 122.820 -0.257 0.000 1.929 102 A HA 0.286 4.606 4.320 -0.000 0.000 0.216 102 A C 2.636 179.761 177.584 -0.765 0.000 1.176 102 A CA 1.573 53.330 52.037 -0.465 0.000 0.628 102 A CB -0.999 17.633 19.000 -0.613 0.000 0.816 102 A HN 0.486 nan 8.150 nan 0.000 0.444 103 A N -0.337 122.172 122.820 -0.518 0.000 1.902 103 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 103 A C 2.220 179.650 177.584 -0.257 0.000 1.181 103 A CA 1.903 53.660 52.037 -0.467 0.000 0.623 103 A CB -0.529 18.331 19.000 -0.233 0.000 0.818 103 A HN 0.525 nan 8.150 nan 0.000 0.443 104 M N -1.636 117.862 119.600 -0.169 0.000 2.319 104 M HA -0.076 4.404 4.480 -0.000 0.000 0.265 104 M C 2.304 178.578 176.300 -0.044 0.000 1.068 104 M CA 0.909 56.161 55.300 -0.080 0.000 1.118 104 M CB -0.397 32.163 32.600 -0.066 0.000 1.395 104 M HN 0.628 nan 8.290 nan 0.000 0.435 105 c N -0.020 118.541 118.600 -0.066 0.000 2.450 105 c HA -0.091 4.479 4.570 -0.000 0.000 0.279 105 c C 2.566 176.740 174.090 0.140 0.000 1.335 105 c CA 0.469 56.810 56.329 0.019 0.000 1.749 105 c CB -0.861 41.654 42.510 0.009 0.000 1.963 105 c HN 0.441 nan 8.230 nan 0.000 0.501 106 F N 1.808 121.650 119.950 -0.181 0.000 2.146 106 F HA 0.054 4.581 4.527 -0.000 0.000 0.298 106 F C 2.609 178.342 175.800 -0.111 0.000 1.096 106 F CA 1.257 59.099 58.000 -0.263 0.000 1.275 106 F CB -1.495 37.167 39.000 -0.564 0.000 1.008 106 F HN 0.282 nan 8.300 nan 0.000 0.480 107 A N -0.540 122.353 122.820 0.121 0.000 1.898 107 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 107 A C 2.161 179.788 177.584 0.072 0.000 1.181 107 A CA 1.473 53.563 52.037 0.089 0.000 0.620 107 A CB -0.675 18.354 19.000 0.048 0.000 0.819 107 A HN 0.300 nan 8.150 nan 0.000 0.442 108 K N -0.525 119.907 120.400 0.054 0.000 2.487 108 K HA 0.303 4.622 4.320 -0.000 0.000 0.192 108 K C 0.318 176.947 176.600 0.049 0.000 1.027 108 K CA 0.400 56.712 56.287 0.041 0.000 1.054 108 K CB -0.196 32.318 32.500 0.024 0.000 0.824 108 K HN 0.485 nan 8.250 nan 0.000 0.510 109 A N 1.337 124.196 122.820 0.065 0.000 2.330 109 A HA 0.581 4.901 4.320 -0.000 0.000 0.329 109 A C -2.639 174.994 177.584 0.081 0.000 1.135 109 A CA -1.697 50.376 52.037 0.059 0.000 0.817 109 A CB 0.698 19.723 19.000 0.043 0.000 1.269 109 A HN 0.038 nan 8.150 nan 0.000 0.469 110 P HA 0.319 nan 4.420 nan 0.000 0.274 110 P C -1.451 175.925 177.300 0.127 0.000 1.231 110 P CA 0.233 63.392 63.100 0.098 0.000 0.790 110 P CB 0.262 32.005 31.700 0.073 0.000 0.951 111 Y N 2.025 122.356 120.300 0.052 0.000 2.328 111 Y HA 0.397 4.947 4.550 -0.000 0.000 0.336 111 Y C -0.511 175.450 175.900 0.101 0.000 0.960 111 Y CA -0.415 57.729 58.100 0.073 0.000 1.134 111 Y CB 1.066 39.543 38.460 0.027 0.000 1.166 111 Y HN 0.338 nan 8.280 nan 0.000 0.464 112 N N 5.334 123.918 118.700 -0.194 0.000 2.564 112 N HA 0.105 4.845 4.740 -0.000 0.000 0.248 112 N C 0.309 175.645 175.510 -0.290 0.000 0.986 112 N CA -0.457 52.455 53.050 -0.230 0.000 0.921 112 N CB 1.177 39.371 38.487 -0.487 0.000 1.136 112 N HN 0.785 nan 8.380 nan 0.000 0.509 113 E N 2.319 122.489 120.200 -0.050 0.000 2.333 113 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 113 E C 1.570 178.117 176.600 -0.088 0.000 1.007 113 E CA 0.643 57.073 56.400 0.050 0.000 0.845 113 E CB 0.144 29.937 29.700 0.155 0.000 0.766 113 E HN 0.728 nan 8.360 nan 0.000 0.507 114 A N 0.003 122.695 122.820 -0.212 0.000 2.015 114 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 114 A C 1.397 178.978 177.584 -0.005 0.000 1.163 114 A CA 0.808 52.747 52.037 -0.163 0.000 0.646 114 A CB -0.530 18.306 19.000 -0.273 0.000 0.806 114 A HN 0.480 nan 8.150 nan 0.000 0.448 115 Y N -0.821 119.342 120.300 -0.229 0.000 2.461 115 Y HA 0.106 4.656 4.550 -0.000 0.000 0.277 115 Y C 0.787 176.341 175.900 -0.576 0.000 1.182 115 Y CA -0.803 57.064 58.100 -0.389 0.000 1.276 115 Y CB 0.099 38.091 38.460 -0.779 0.000 1.087 115 Y HN 0.220 nan 8.280 nan 0.000 0.519 116 N N 0.339 118.934 118.700 -0.174 0.000 2.530 116 N HA 0.041 4.781 4.740 -0.000 0.000 0.277 116 N C -0.464 175.198 175.510 0.252 0.000 1.168 116 N CA 0.128 53.211 53.050 0.056 0.000 0.979 116 N CB 0.134 38.729 38.487 0.180 0.000 1.141 116 N HN 0.197 nan 8.380 nan 0.000 0.459 117 H N -0.313 118.801 119.070 0.075 0.000 2.748 117 H HA -0.224 4.332 4.556 -0.000 0.000 0.322 117 H C -0.630 174.738 175.328 0.067 0.000 1.208 117 H CA 0.313 56.401 56.048 0.067 0.000 1.151 117 H CB -2.042 27.742 29.762 0.036 0.000 1.505 117 H HN 0.379 nan 8.280 nan 0.000 0.429 118 F N 1.038 120.996 119.950 0.013 0.000 2.429 118 F HA 0.144 4.670 4.527 -0.000 0.000 0.348 118 F C 1.048 176.830 175.800 -0.031 0.000 1.109 118 F CA -0.296 57.684 58.000 -0.033 0.000 1.232 118 F CB 0.483 39.420 39.000 -0.104 0.000 1.157 118 F HN 0.359 nan 8.300 nan 0.000 0.564 119 N N 5.372 123.655 118.700 -0.694 0.000 2.508 119 N HA 0.066 4.806 4.740 -0.000 0.000 0.253 119 N C 0.680 176.050 175.510 -0.234 0.000 1.145 119 N CA -0.300 52.498 53.050 -0.419 0.000 0.973 119 N CB 0.238 38.450 38.487 -0.458 0.000 1.305 119 N HN 0.683 nan 8.380 nan 0.000 0.506 120 R N 1.407 121.958 120.500 0.085 0.000 2.377 120 R HA -0.120 4.220 4.340 -0.000 0.000 0.207 120 R C 1.174 177.528 176.300 0.089 0.000 1.075 120 R CA 0.865 57.076 56.100 0.186 0.000 1.035 120 R CB 0.078 30.443 30.300 0.107 0.000 0.857 120 R HN 0.700 nan 8.270 nan 0.000 0.475 121 Q N -0.241 119.569 119.800 0.016 0.000 2.482 121 Q HA -0.022 4.318 4.340 -0.000 0.000 0.209 121 Q C 0.564 176.578 176.000 0.022 0.000 0.961 121 Q CA 0.400 56.206 55.803 0.006 0.000 0.945 121 Q CB 0.376 29.101 28.738 -0.022 0.000 1.012 121 Q HN 0.154 nan 8.270 nan 0.000 0.515 122 L N -1.224 120.034 121.223 0.059 0.000 2.628 122 L HA 0.037 4.377 4.340 -0.000 0.000 0.229 122 L C 1.251 178.231 176.870 0.184 0.000 1.137 122 L CA 0.505 55.405 54.840 0.101 0.000 0.909 122 L CB -0.028 42.064 42.059 0.055 0.000 1.137 122 L HN 0.253 nan 8.230 nan 0.000 0.470 123 c N -0.666 118.032 118.600 0.164 0.000 2.495 123 c HA 0.014 4.584 4.570 -0.000 0.000 0.275 123 c C 1.733 175.859 174.090 0.059 0.000 1.392 123 c CA -0.405 55.984 56.329 0.101 0.000 1.766 123 c CB -0.801 41.743 42.510 0.057 0.000 1.933 123 c HN 0.476 nan 8.230 nan 0.000 0.519 124 K N 0.000 120.429 120.400 0.048 0.000 2.780 124 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 124 K CA 0.000 56.308 56.287 0.034 0.000 0.838 124 K CB 0.000 32.514 32.500 0.024 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543